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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	yes	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1592.786483
Energy at 298.15K
HF Energy	-1592.786483
Nuclear repulsion energy	351.203947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	544	520	41.60	0.05	0.09
2	A₁	202	193	2.35	0.75	0.85
3	B₁	490	469	17.73	0.75	0.86
4	B₂	306	293	8.26	0.75	0.86
5	E	465	445	4.44	0.75	0.86
5	E	465	445	4.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.429	0.309
S2	0.000	-1.429	0.309
S3	-1.429	0.000	-0.309
S4	1.429	0.000	-0.309

	S1	S2	S3	S4
S1		2.8580	2.1134	2.1134
S2	2.8580		2.1134	2.1134
S3	2.1134	2.1134		2.8580
S4	2.1134	2.1134	2.8580

All results from a given calculation for S₄ (Sulfur tetramer)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-1592.797198
Energy at 298.15K
HF Energy	-1592.797198
Nuclear repulsion energy	334.424074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	693	662	7.59	27.43	0.14	0.25
2	A₁	444	424	5.70	54.56	0.20	0.33
3	A₁	137	131	0.36	14.49	0.43	0.60
4	A₂	220	210	0.00	0.19	0.75	0.86
5	B₂	659	630	154.92	4.05	0.75	0.86
6	B₂	348	333	0.52	11.62	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.034	0.911
S2	-1.034	0.911
S3	1.600	-0.911
S4	-1.600	-0.911

	S1	S2	S3	S4
S1		2.0683	1.9078	3.2031
S2	2.0683		3.2031	1.9078
S3	1.9078	3.2031		3.2009
S4	3.2031	1.9078	3.2009

	hartrees
Energy at 0K	-1592.786476
Energy at 298.15K
HF Energy	-1592.786476
Nuclear repulsion energy	339.992104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	763	729	0.00	35.23	0.21	0.34
2	A_g	309	295	0.00	47.51	0.25	0.40
3	A_u	264	253	0.00	0.00	0.00	0.00
4	B_1u	693	663	158.52	0.00	0.00	0.00
5	B_2u	225i	215i	25.11	0.00	0.00	0.00
6	B_3g	356	340	0.00	14.01	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.942	1.241
S2	0.942	-1.241
S3	-0.942	1.241
S4	-0.942	-1.241

	S1	S2	S3	S4
S1		2.4812	1.8838	3.1153
S2	2.4812		3.1153	1.8838
S3	1.8838	3.1153		2.4812
S4	3.1153	1.8838	2.4812

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.456		S1	S3	S4	47.456
S2	S1	S3	47.456		S2	S4	S3	47.456

<r²>	168.295
(<r²>)^1/2	12.973

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.268		S1	S3	S4	72.732
S2	S1	S3	107.268		S2	S4	S3	72.732

Number	Element	Mulliken
1	S	0.150
2	S	0.150
3	S	-0.150
4	S	-0.150

All results from a given calculation for S4 (Sulfur tetramer)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

All results from a given calculation for S₄ (Sulfur tetramer)